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{
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{
"id": "jvasp-95585",
"created_at": "2022-09-04T14:36:09.882986Z",
"updated_at": "2022-09-04T14:36:09.883012Z",
"structure_string": "Li4 Ti4 P4 O20\n1.0\n6.429033 -0.000000 0.000000\n-0.000000 7.257740 0.000000\n0.000000 0.000000 7.414474\nLi Ti P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.250000 0.721344 0.164216 Ti\n0.750000 0.278656 0.835783 Ti\n0.250000 0.778656 0.664216 Ti\n0.750000 0.221344 0.335784 Ti\n0.250000 0.130533 0.374007 P\n0.750000 0.869467 0.625992 P\n0.750000 0.630533 0.125992 P\n0.250000 0.369467 0.874007 P\n0.056285 0.255771 0.372353 O\n0.943714 0.744229 0.627646 O\n0.556285 0.755771 0.127646 O\n0.250000 0.015038 0.549126 O\n0.750000 0.984962 0.450873 O\n0.750000 0.515038 0.950873 O\n0.250000 0.484962 0.049127 O\n0.750000 0.503517 0.294513 O\n0.250000 0.496483 0.705487 O\n0.250000 0.003517 0.205487 O\n0.750000 -0.003517 0.794513 O\n0.056285 0.244229 0.872353 O\n0.250000 0.654532 0.389420 O\n0.250000 0.845468 0.889419 O\n0.750000 0.154532 0.110580 O\n0.443714 0.244229 0.872353 O\n0.943714 0.755771 0.127646 O\n0.556285 0.744229 0.627646 O\n0.443714 0.255771 0.372353 O\n0.750000 0.345468 0.610580 O\n",
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],
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"density_atomic": 0.09249591878033343,
"volume": 345.9612102021075,
"volume_molar": 6.5107097041782485,
"formula_full": "Li4 Ti4 P4 O20",
"formula_reduced": "LiTiPO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 62
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{
"id": "jvasp-108787",
"created_at": "2022-09-04T14:38:17.225764Z",
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"structure_string": "La1 Pb1 N1 O5\n1.0\n7.045853 -0.151322 1.053742\n5.581447 4.302834 1.053742\n-0.141189 -0.046419 3.871294\nLa Pb N O\n1 1 1 5\ndirect\n0.832274 0.832273 0.164958 La\n0.171036 0.171036 0.740829 Pb\n0.485573 0.485572 0.493962 N\n0.274696 0.274696 0.200447 O\n0.739614 0.739614 0.706224 O\n0.554475 0.554474 0.245324 O\n0.684990 0.215343 0.620124 O\n0.215343 0.684990 0.620124 O\n",
"nsites": 8,
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"Pb",
"N",
"O"
],
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"density_atomic": 0.0659138595963129,
"volume": 121.37052888414847,
"volume_molar": 9.136380113199849,
"formula_full": "La1 Pb1 N1 O5",
"formula_reduced": "LaPbNO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 8
},
{
"id": "jvasp-9476",
"created_at": "2022-09-04T14:38:30.441886Z",
"updated_at": "2022-09-04T14:38:30.441906Z",
"structure_string": "Ca2 Ti2 P2 O10\n1.0\n5.535560 -0.049955 0.007733\n-1.527625 5.326572 0.005198\n-1.616541 -2.132598 6.441040\nCa Ti P O\n2 2 2 10\ndirect\n0.336749 0.167788 0.757262 Ca\n0.669219 0.833352 0.259377 Ca\n0.002961 0.500567 0.508367 Ti\n0.002974 0.500538 0.008367 Ti\n0.682235 0.821873 0.758440 P\n0.323693 0.179237 0.258265 P\n0.671283 0.610038 0.872968 O\n0.894976 0.832974 0.644336 O\n0.334664 0.391072 0.143739 O\n0.110942 0.168148 0.372360 O\n0.593887 0.239892 0.422038 O\n0.264362 0.908759 0.095585 O\n0.412036 0.761237 0.594686 O\n0.741569 0.092336 0.921141 O\n0.922001 0.581170 0.258421 O\n0.083934 0.419935 0.758301 O\n",
"nsites": 16,
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"elements": [
"Ca",
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"P",
"O"
],
"chemical_system": "Ca-O-P-Ti",
"density": 3.4846284134387715,
"density_atomic": 0.08439722462727997,
"volume": 189.57969377144983,
"volume_molar": 7.135472507058538,
"formula_full": "Ca2 Ti2 P2 O10",
"formula_reduced": "CaTiPO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.312611469166667,
"spacegroup": 15
},
{
"id": "jvasp-43000",
"created_at": "2022-09-04T14:38:13.540469Z",
"updated_at": "2022-09-04T14:38:13.540478Z",
"structure_string": "Li2 V2 Si2 O10\n1.0\n0.000000 4.584665 0.056667\n6.229963 0.000000 0.000000\n0.000000 -0.355036 -6.401064\nLi V Si O\n2 2 2 10\ndirect\n0.499999 0.000000 0.499999 Li\n0.499999 0.500000 0.499999 Li\n0.892537 0.750000 0.244779 V\n0.107461 0.250000 0.755220 V\n0.983772 0.250000 0.254985 Si\n0.016226 0.750000 0.745014 Si\n0.150121 0.250000 0.035421 O\n0.246138 0.750000 0.295762 O\n0.773115 0.464213 0.265140 O\n0.773115 0.035787 0.265140 O\n0.229905 0.250000 0.451769 O\n0.770093 0.750000 0.548229 O\n0.226883 0.964213 0.734859 O\n0.226883 0.535786 0.734859 O\n0.753860 0.250000 0.704237 O\n0.849877 0.750000 0.964578 O\n",
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"elements": [
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],
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"volume": 182.70372797598947,
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"formula_full": "Li2 V2 Si2 O10",
"formula_reduced": "LiVSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 11
},
{
"id": "jvasp-48080",
"created_at": "2022-09-04T14:38:18.331662Z",
"updated_at": "2022-09-04T14:38:18.331686Z",
"structure_string": "Li2 V2 Si2 O10\n1.0\n6.312846 0.012595 -0.000000\n0.012595 6.312846 0.000000\n-0.000000 0.000000 4.509282\nLi V Si O\n2 2 2 10\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Li\n0.250000 0.250000 0.107215 V\n0.750000 0.750000 0.892784 V\n0.250000 0.750000 0.000000 Si\n0.750000 0.250000 0.000000 Si\n0.039217 0.744489 0.785674 O\n0.250000 0.250000 0.746452 O\n0.244488 0.539218 0.214325 O\n0.255511 0.960782 0.214325 O\n0.460782 0.755512 0.785674 O\n0.539218 0.244488 0.214325 O\n0.744489 0.039217 0.785674 O\n0.755512 0.460782 0.785674 O\n0.750000 0.750000 0.253547 O\n0.960782 0.255511 0.214325 O\n",
"nsites": 16,
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],
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"density_atomic": 0.08903564834855002,
"volume": 179.70330195568872,
"volume_molar": 6.76374112133713,
"formula_full": "Li2 V2 Si2 O10",
"formula_reduced": "LiVSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.6222987875,
"spacegroup": 67
},
{
"id": "jvasp-57393",
"created_at": "2022-09-04T14:38:29.733570Z",
"updated_at": "2022-09-04T14:38:29.733587Z",
"structure_string": "V2 Sn2 P2 O10\n1.0\n5.302298 0.016885 -0.006615\n-0.567087 6.488782 0.022614\n-2.084643 -2.863030 5.876169\nV Sn P O\n2 2 2 10\ndirect\n0.839505 0.366705 0.242477 V\n0.160495 0.633294 0.757521 V\n0.411899 0.218570 0.458837 Sn\n0.588100 0.781430 0.541162 Sn\n0.827261 0.809495 0.104760 P\n0.172739 0.190505 0.895239 P\n0.220106 0.502656 0.459218 O\n0.893780 0.067508 0.274161 O\n0.921884 0.243267 0.957753 O\n0.078116 0.756732 0.042246 O\n0.106220 0.932492 0.725837 O\n0.762378 0.661908 0.222342 O\n0.237622 0.338092 0.777657 O\n0.575943 0.761707 0.889875 O\n0.779893 0.497344 0.540781 O\n0.424057 0.238292 0.110123 O\n",
"nsites": 16,
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],
"chemical_system": "O-P-Sn-V",
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"density_atomic": 0.07902373368831442,
"volume": 202.4708179837115,
"volume_molar": 7.6206735355640625,
"formula_full": "V2 Sn2 P2 O10",
"formula_reduced": "VSnPO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-9487",
"created_at": "2022-09-04T14:38:27.586209Z",
"updated_at": "2022-09-04T14:38:27.586230Z",
"structure_string": "Ti2 Zn2 Si2 O10\n1.0\n5.429903 -0.032013 0.007963\n-0.698068 5.384952 -0.006256\n-2.128784 -2.390304 6.590331\nTi Zn Si O\n2 2 2 10\ndirect\n0.006505 0.493682 0.506379 Ti\n0.991512 0.508617 0.006400 Ti\n0.822898 0.912522 0.355583 Zn\n0.410447 0.325306 0.855731 Zn\n0.325290 0.137402 0.230899 Si\n0.635331 0.827489 0.730797 Si\n0.272548 0.321893 0.086006 O\n0.135564 0.186960 0.371230 O\n0.684968 0.637967 0.871305 O\n0.820062 0.774928 0.586095 O\n0.324056 0.737585 0.584251 O\n0.696609 0.141287 0.866917 O\n0.639090 0.198920 0.367130 O\n0.235736 0.826055 0.084569 O\n0.069892 0.396490 0.731891 O\n0.894021 0.571918 0.231779 O\n",
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"elements": [
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"density_atomic": 0.08308433408136032,
"volume": 192.57541360723917,
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"formula_full": "Ti2 Zn2 Si2 O10",
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"spacegroup": 9
},
{
"id": "jvasp-85698",
"created_at": "2022-09-04T14:35:43.247497Z",
"updated_at": "2022-09-04T14:35:43.247524Z",
"structure_string": "Ca2 Si2 Sn2 O10\n1.0\n6.647830 -0.064934 -2.809800\n-0.044925 4.526417 3.397631\n0.028845 -4.466036 3.295044\nCa Si Sn O\n2 2 2 10\ndirect\n0.781296 0.829742 0.151371 Ca\n0.218702 0.170257 0.848628 Ca\n0.252088 0.822539 0.187002 Si\n0.747910 0.177460 0.812997 Si\n0.499999 0.499999 0.499999 Sn\n-0.000001 0.499999 0.499999 Sn\n0.248907 0.414866 0.595601 O\n0.751091 0.585133 0.404398 O\n0.073138 0.750976 0.903986 O\n0.926861 0.249023 0.096013 O\n0.403970 0.112210 0.230449 O\n0.596029 0.887789 0.769549 O\n0.627682 0.390749 0.818408 O\n0.372316 0.609250 0.181590 O\n0.865726 0.166911 0.585713 O\n0.134272 0.833088 0.414285 O\n",
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],
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"density_atomic": 0.08007543041691145,
"volume": 199.81160159484944,
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"formula_full": "Ca2 Si2 Sn2 O10",
"formula_reduced": "CaSiSnO5",
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"spacegroup": 2
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{
"id": "jvasp-85928",
"created_at": "2022-09-04T14:35:53.099056Z",
"updated_at": "2022-09-04T14:35:53.099080Z",
"structure_string": "Ti2 Tl2 P2 S10\n1.0\n6.242720 0.018070 -0.833090\n-0.494086 6.775387 -2.005032\n0.006167 -0.022650 9.108973\nTi Tl P S\n2 2 2 10\ndirect\n0.502310 0.276925 0.000829 Ti\n0.497690 0.723076 0.999171 Ti\n0.725353 0.685098 0.451008 Tl\n0.274647 0.314902 0.548991 Tl\n0.277306 0.895413 0.729065 P\n0.722694 0.104588 0.270935 P\n0.156007 0.692555 0.826336 S\n0.332387 0.543750 0.132492 S\n0.397107 0.061700 0.175258 S\n0.602893 0.938300 0.824742 S\n0.159307 0.163865 0.831268 S\n0.772803 0.188102 0.501826 S\n0.667613 0.456250 0.867508 S\n0.227197 0.811899 0.498173 S\n0.840692 0.836136 0.168732 S\n0.843993 0.307446 0.173664 S\n",
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{
"id": "jvasp-97657",
"created_at": "2022-09-04T14:35:44.953120Z",
"updated_at": "2022-09-04T14:35:44.953137Z",
"structure_string": "Rb4 V4 P4 O20\n1.0\n7.586146 0.000000 0.000000\n0.000000 7.840840 0.000000\n0.000000 0.000000 8.403173\nRb V P O\n4 4 4 20\ndirect\n0.370984 0.708487 0.480978 Rb\n0.129016 0.208487 0.519022 Rb\n0.870985 0.291513 0.019022 Rb\n0.629016 0.791513 0.980978 Rb\n0.137002 0.792129 0.872255 V\n0.637002 0.207871 0.627745 V\n0.862999 0.707871 0.372255 V\n0.362999 0.292129 0.127745 V\n0.624976 0.068045 0.343636 P\n0.375024 0.431955 0.843636 P\n0.875025 0.568045 0.656364 P\n0.124976 0.931955 0.156364 P\n0.821208 0.570126 0.233181 O\n0.678793 0.070126 0.766819 O\n0.321208 0.429874 0.266819 O\n0.062599 0.856231 0.316744 O\n0.312798 0.614755 0.811547 O\n0.187202 0.114755 0.188452 O\n0.521116 0.420893 0.974257 O\n0.271778 0.821172 0.075468 O\n0.021115 0.579107 0.525743 O\n0.478885 0.079107 0.474257 O\n0.687202 0.885245 0.311548 O\n0.437402 0.356231 0.683256 O\n0.937402 0.643769 0.816743 O\n0.562599 0.143769 0.183256 O\n0.728223 0.678828 0.575468 O\n0.178793 0.929874 0.733181 O\n0.228223 0.321172 0.924531 O\n0.771778 0.178828 0.424532 O\n0.978885 0.920893 0.025743 O\n0.812798 0.385245 0.688452 O\n",
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"V",
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],
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"volume": 499.8354944371454,
"volume_molar": 9.406499076077145,
"formula_full": "Rb4 V4 P4 O20",
"formula_reduced": "RbVPO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 19
},
{
"id": "jvasp-40542",
"created_at": "2022-09-04T14:37:47.390705Z",
"updated_at": "2022-09-04T14:37:47.390727Z",
"structure_string": "Rb2 Ta2 Ge2 S10\n1.0\n7.034489 0.024766 -0.045809\n1.795286 6.777878 -0.109876\n1.810642 2.664292 8.394517\nRb Ta Ge S\n2 2 2 10\ndirect\n0.582628 0.374073 0.314598 Rb\n0.417372 0.625928 0.685402 Rb\n0.239589 0.031811 0.005318 Ta\n0.760411 0.968190 0.994682 Ta\n0.979119 0.709439 0.378544 Ge\n0.020882 0.290562 0.621456 Ge\n0.070215 0.748192 -0.000127 S\n0.435681 0.238593 0.029582 S\n0.690335 0.882276 0.293755 S\n0.226976 0.873938 0.298841 S\n0.066183 0.384423 0.351098 S\n0.933817 0.615577 0.648902 S\n0.773024 0.126063 0.701159 S\n0.309665 0.117725 0.706245 S\n0.564319 0.761408 0.970418 S\n0.929786 0.251809 0.000127 S\n",
"nsites": 16,
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],
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"density": 4.122853797544845,
"density_atomic": 0.03977471601071274,
"volume": 402.2655999779014,
"volume_molar": 15.140625412329845,
"formula_full": "Rb2 Ta2 Ge2 S10",
"formula_reduced": "RbTaGeS5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-24242",
"created_at": "2022-09-04T14:37:54.798642Z",
"updated_at": "2022-09-04T14:37:54.798668Z",
"structure_string": "Er8 Ge8 Bi8 O40\n1.0\n5.352384 0.000000 0.000000\n0.000000 11.030700 0.000000\n0.000000 0.000000 15.357065\nEr Ge Bi O\n8 8 8 40\ndirect\n0.012171 0.858611 0.554098 Er\n0.512171 0.141389 0.945901 Er\n0.487828 0.358611 0.445901 Er\n0.487828 0.858611 0.054098 Er\n0.987828 0.141389 0.445901 Er\n0.512171 0.641389 0.554098 Er\n0.012171 0.358611 0.945901 Er\n0.987828 0.641389 0.054098 Er\n0.505390 0.097610 0.595230 Ge\n0.494609 0.402390 0.095231 Ge\n0.005390 0.902390 0.904769 Ge\n0.994609 0.097610 0.095231 Ge\n0.994609 0.597610 0.404769 Ge\n0.505390 0.597610 0.904769 Ge\n0.005390 0.402390 0.595230 Ge\n0.494609 0.902390 0.404769 Ge\n0.962671 0.644981 0.738198 Bi\n0.037328 0.855019 0.238198 Bi\n0.962671 0.144981 0.761802 Bi\n0.462671 0.355019 0.761802 Bi\n0.537328 0.144981 0.261802 Bi\n0.037328 0.355019 0.261802 Bi\n0.537328 0.644981 0.238198 Bi\n0.462671 0.855019 0.738198 Bi\n0.696058 0.024929 0.373860 O\n0.350598 0.193169 0.520579 O\n0.253034 0.734546 0.650455 O\n0.064034 0.330927 0.698658 O\n0.301813 0.959319 0.938924 O\n0.649401 0.306831 0.020580 O\n0.149401 0.193169 0.020580 O\n0.564034 0.669073 0.801342 O\n0.698187 0.540681 0.438925 O\n0.303941 0.975071 0.626140 O\n0.301813 0.459319 0.561075 O\n0.196059 0.475071 0.373860 O\n0.564034 0.169073 0.698658 O\n0.803941 0.524929 0.626140 O\n0.350598 0.693169 0.979420 O\n0.149401 0.693169 0.479420 O\n0.753034 0.265454 0.849545 O\n0.303941 0.475071 0.873860 O\n0.649401 0.806831 0.479420 O\n0.935965 0.169073 0.198658 O\n0.753034 0.765454 0.650455 O\n0.196059 0.975071 0.126140 O\n0.253034 0.234546 0.849545 O\n0.696058 0.524929 0.126140 O\n0.746965 0.765454 0.150455 O\n0.198187 0.959319 0.438925 O\n0.935965 0.669073 0.301342 O\n0.801812 0.040681 0.561075 O\n0.435966 0.830927 0.301342 O\n0.198187 0.459319 0.061075 O\n0.746965 0.265454 0.349545 O\n0.801812 0.540681 0.938924 O\n0.064034 0.830927 0.801342 O\n0.246966 0.234546 0.349545 O\n0.850598 0.306831 0.520579 O\n0.850598 0.806831 0.979420 O\n0.435966 0.330927 0.198658 O\n0.803941 0.024929 0.873860 O\n0.698187 0.040681 0.061075 O\n0.246966 0.734546 0.150455 O\n",
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"elements": [
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],
"chemical_system": "Bi-Er-Ge-O",
"density": 7.7488046597355,
"density_atomic": 0.07058646201463677,
"volume": 906.6894440286438,
"volume_molar": 8.531580402416616,
"formula_full": "Er8 Ge8 Bi8 O40",
"formula_reduced": "ErGeBiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 1.9022272187499996,
"spacegroup": 61
}
]
}